Physicochemical Properties
| Molecular Formula | C48H54N4O11 |
| Molecular Weight | 862.96257352829 |
| Exact Mass | 862.378 |
| CAS # | 2166376-51-6 |
| PubChem CID | 134491695 |
| Appearance | White to light yellow solid powder |
| LogP | 2.5 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 13 |
| Heavy Atom Count | 63 |
| Complexity | 1960 |
| Defined Atom Stereocenter Count | 11 |
| SMILES | O1[C@H](C2C=CC(CC3C=CC=C(C=3)NC([C@H](C)NC([C@H](C)NC(CCN3C(C=CC3=O)=O)=O)=O)=O)=CC=2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(C=C[C@]5(C)[C@H]4[C@H](C[C@]3(C)[C@]12C(CO)=O)O)=O |
| InChi Key | STCNTKNIXVQMDF-ZYKKSPNHSA-N |
| InChi Code | InChI=1S/C48H54N4O11/c1-26(49-39(57)17-19-52-40(58)14-15-41(52)59)43(60)50-27(2)44(61)51-32-7-5-6-29(21-32)20-28-8-10-30(11-9-28)45-62-38-23-35-34-13-12-31-22-33(54)16-18-46(31,3)42(34)36(55)24-47(35,4)48(38,63-45)37(56)25-53/h5-11,14-16,18,21-22,26-27,34-36,38,42,45,53,55H,12-13,17,19-20,23-25H2,1-4H3,(H,49,57)(H,50,60)(H,51,61)/t26-,27-,34-,35-,36-,38+,42+,45+,46-,47-,48+/m0/s1 |
| Chemical Name | (2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-1-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-1-oxopropan-2-yl]propanamide |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| References |
[1]. Preparation of glucocorticoid receptor agonist and immunoconjugates thereof: World Intellectual Property Organization, WO2017210471[P]. 2017-12-07. |
Solubility Data
| Solubility (In Vitro) |
DMSO : 110 mg/mL (127.47 mM) H2O : < 0.1 mg/mL |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.75 mg/mL (3.19 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 27.5 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: 2.75 mg/mL (3.19 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 27.5 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.75 mg/mL (3.19 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 27.5 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.1588 mL | 5.7940 mL | 11.5880 mL | |
| 5 mM | 0.2318 mL | 1.1588 mL | 2.3176 mL | |
| 10 mM | 0.1159 mL | 0.5794 mL | 1.1588 mL |